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Sayed-Ahmad-Baraza, Y. & Ewels, C. P. (2020) Stability, Structure and Reconstruction of 1H-Edges in MoS2. Chemistry – A European Journal, 26 6686–6693.
Added by: Richard Baschera (2020-04-24 10:26:40) Last edited by: Richard Baschera (2021-03-23 08:52:47) |
| Type de référence: Article DOI: 10.1002/chem.202000399 Numéro d'identification (ISBN etc.): 0947-6539 Clé BibTeX: SayedAhmadBaraza2020 Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: 2D materials, calculations, dft, edges, molybdenum disulfide, Structure Créateurs: Ewels, Sayed-Ahmad-Baraza Collection: Chemistry – A European Journal |
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| Liens URLs http://chemistry.e ... 002/chem.202000399 |
| Résumé |
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Density functional studies of the edges of single-layer 1H-MoS2 are presented. This phase presents a rich variability of edges that can influence the morphology and properties of MoS2 nano-objects, play an important role in industrial chemical processes, and find future applications in energy storage, electronics and spintronics. The so-called Mo-100?%S edges vertical S-dimers were confirmed to be stable, however the authors also identified a family of metastable edges combining Mo atoms linked by two-electron donor symmetrical disulfide ligands and four-electron donor unsymmetrical disulfide ligands. These may be entropically favored, potentially stabilizing them at high temperatures as a ?liquid edge? phase. For Mo-50?%S edges, S-bridge structures with 3? periodicity along the edge are the most stable, compatible with a Peierls? distortion arising from the d-bands of the edge Mo atoms. An additional explanation for this periodicity is proposed through the formation of 3-center bonds.
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